CHEBI:4903 - 17α-ethynylestradiol

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ChEBI Name 17α-ethynylestradiol ChEBI ID CHEBI:4903 ChEBI ASCII Name 17alpha-ethynylestradiol Definition A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H24O2 Net Charge 0 Average Mass 296.40336 Monoisotopic Mass 296.17763 InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21 Roles Classification Biological Role(s): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. Application(s): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. View more via ChEBI Ontology ChEBI Ontology Outgoing 17α-ethynylestradiol (CHEBI:4903) has functional parent 17β-estradiol (CHEBI:16469) 17α-ethynylestradiol (CHEBI:4903) has functional parent estradiol (CHEBI:23965) 17α-ethynylestradiol (CHEBI:4903) has role xenoestrogen (CHEBI:76988) 17α-ethynylestradiol (CHEBI:4903) is a 17-hydroxy steroid (CHEBI:36838) 17α-ethynylestradiol (CHEBI:4903) is a 3-hydroxy steroid (CHEBI:36834) 17α-ethynylestradiol (CHEBI:4903) is a terminal acetylenic compound (CHEBI:73477) Incoming 17α-ethynylestradiol 3-sulfate (CHEBI:136600) has functional parent 17α-ethynylestradiol (CHEBI:4903) IUPAC Name 17α-ethynylestra-1,3,5(10)-triene-3,17β-diol Synonyms Sources 17-ethinyl-3,17-estradiol ChemIDplus 17-ethinyl-3,17-oestradiol ChemIDplus 17-ethinylestradiol ChemIDplus 17alpha-Ethinyl estradiol KEGG COMPOUND 17α-ethynylestradiol UniProt Ethinyl estradiol KEGG COMPOUND Ethinylestradiol KEGG COMPOUND ethinyloestradiol ChemIDplus Ethynyl estradiol KEGG COMPOUND Manual Xrefs Databases 1082 DrugCentral 1887 VSDB C07534 KEGG COMPOUND D00554 KEGG DRUG DB00977 DrugBank HMDB0001926 HMDB LMST02010036 LIPID MAPS LSM-5593 LINCS View more database links Registry Numbers Types Sources 2419975 Beilstein Registry Number ChemIDplus 2419975 Reaxys Registry Number Reaxys 57-63-6 CAS Registry Number KEGG COMPOUND 57-63-6 CAS Registry Number ChemIDplus Citation Type Source 20189629 PubMed citation Europe PMC Last Modified 06 September 2018